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La3Nd2Dy

Alexandria ALEX

Alex-ID: agm003408656 · Space group: Pnnm (#58)

Basic Information

Formula
La3Nd2Dy
Alex-ID
agm003408656
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
433.34
ų
Cell a
3.4826
Å
Cell b
6.8795
Å
Cell c
18.0873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd2Dy
La
6.00 · 50.0%
Nd
4.00 · 33.3%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
0.2282
eV/atom
Corrected total energy
-55.1229
eV
Raw total energy
-55.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
22.5624
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_1389_spg58

Decomposition

La2Nd LaNd LaDy4

Computed at

2022-02-13 11:06:03.241252

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003408656).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003408656
data_agm003408656
_cell_length_a     3.48256
_cell_length_b     6.87954
_cell_length_c     18.08734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.34344
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.73795 0.81979 1.00000
  La4 La 0.50000 0.26205 0.18021 1.00000
  La5 La 0.00000 0.23795 0.68021 1.00000
  La6 La 0.00000 0.76205 0.31979 1.00000
  Nd1 Nd 0.50000 0.76798 0.15044 1.00000
  Nd2 Nd 0.00000 0.26798 0.34956 1.00000
  Nd3 Nd 0.00000 0.73202 0.65044 1.00000
  Nd4 Nd 0.50000 0.23202 0.84956 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
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